[1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium

C26H40N7O+ — CID 163826467

IUPAC[1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium
SMILESCCNC(=O)C1=C([NH2+]C(N)=CC=CC2CC2C(C)(C)C)NC(NC2C=CC3=C(CNC3)C2)N=C1
InChIInChI=1S/C26H39N7O/c1-5-29-24(34)20-15-30-25(31-19-10-9-17-13-28-14-18(17)11-19)33-23(20)32-22(27)8-6-7-16-12-21(16)26(2,3)4/h6-10,15-16,19,21,25,28,31-33H,5,11-14,27H2,1-4H3,(H,29,34)/p+1
InChIKeyYQVWPIVEVAJGCH-UHFFFAOYSA-O
MW466.65 g/mol
LogP0.71
Rot. Bonds8

About [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium

[1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium (PubChem CID 163826467) has the molecular formula C26H40N7O+ and a molecular weight of 466.65 g/mol. Its IUPAC name is [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium.

Molecular Properties

Compound Name[1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium
PubChem CID163826467
Molecular FormulaC26H40N7O+
Molecular Weight466.65 g/mol
Exact Mass466.33
IUPAC Name[1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium
SMILESCCNC(=O)C1=C([NH2+]C(N)=CC=CC2CC2C(C)(C)C)NC(NC2C=CC3=C(CNC3)C2)N=C1
InChIInChI=1S/C26H39N7O/c1-5-29-24(34)20-15-30-25(31-19-10-9-17-13-28-14-18(17)11-19)33-23(20)32-22(27)8-6-7-16-12-21(16)26(2,3)4/h6-10,15-16,19,21,25,28,31-33H,5,11-14,27H2,1-4H3,(H,29,34)/p+1
InChIKeyYQVWPIVEVAJGCH-UHFFFAOYSA-O
XLogP0.71
TPSA120.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 50.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium?
The IUPAC name of [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium (CID 163826467) is [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium.
What is the SMILES notation for [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium?
The canonical SMILES for [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium is CCNC(=O)C1=C([NH2+]C(N)=CC=CC2CC2C(C)(C)C)NC(NC2C=CC3=C(CNC3)C2)N=C1.
What is the InChIKey of [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium?
The InChIKey is YQVWPIVEVAJGCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H39N7O/c1-5-29-24(34)20-15-30-25(31-19-10-9-17-13-28-14-18(17)11-19)33-23(20)32-22(27)8-6-7-16-12-21(16)26(2,3)4/h6-10,15-16,19,21,25,28,31-33H,5,11-14,27H2,1-4H3,(H,29,34)/p+1.
What are the key properties of [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium?
[1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium has a molecular weight of 466.65 g/mol, XLogP of 0.71, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-(2-tert-butylcyclopropyl)buta-1,3-dienyl]-[5-(ethylcarbamoyl)-2-(2,3,4,5-tetrahydro-1H-isoindol-5-ylamino)-1,2-dihydropyrimidin-6-yl]azanium is sourced from PubChem (CID 163826467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).